GENERAL INFO

Title: 000018624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 I 1 N 2 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -809.734157976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6634 1.5251 -1.6128 2.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9383 -114.6709 -118.2378 4.0615 2.5891 1.3996

JOB |

Energies

Energy Value Units
SCF Done: -809.734074104 Eh
Zero-point correction 0.226344 Eh
Thermal correction to Energy 0.243980 Eh
Thermal correction to Enthalpy 0.244924 Eh
Thermal correction to Gibbs Free Energy 0.177685 Eh
Sum of electronic and zero-point Energies -809.507730 Eh
Sum of electronic and thermal Energies -809.490094 Eh
Sum of electronic and thermal Enthalpies -809.489150 Eh
Sum of electronic and thermal Free Energies -809.556389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0680 1.9661 1.2236 2.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2736 -116.8888 -116.1574 -7.1829 1.3351 -1.6629

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